Compatibility with Quantum Espresso 6.4. about bandup

[zhibingao]

Dear Jakovac,

I have tested pwscf 6.4, 5.3, and 5.1 versions. They all failed with the same error:

Checking the symmetry of the SC...
* Done.
* Found 24 symmetry operations for the SC.
* Symmetry group of the SC: D6h^1 (P6/mmm ).
* The SC symmetry has been determined using one of the associated PCs.

Checking the symmetry of the reference unit cell...
* Done.
* Found 24 pc symmetry operations.
* Symmetry group of the pc: D6h^1 (P6/mmm ).
* The symmetry of your reference unit cell has been determined using one of the associated PCs.

of pc-kpts requested along pcbz direction 1: 25

of pc-kpts requested along pcbz direction 2: 25

of pc-kpts requested along pcbz direction 3: 13

Symmetry analysis for the selected pcbz directions:
>>> Direction #1:
* Found 6 equivalent directions w.r.t. symmetry operations of the pc
* Found 6 equivalent directions w.r.t. symmetry operations of the SC
* No complementary pcbz directions are needed.
>>> Direction #2:
* Found 6 equivalent directions w.r.t. symmetry operations of the pc
* Found 6 equivalent directions w.r.t. symmetry operations of the SC
* No complementary pcbz directions are needed.
>>> Direction #3:
* Found 12 equivalent directions w.r.t. symmetry operations of the pc
* Found 12 equivalent directions w.r.t. symmetry operations of the SC
* No complementary pcbz directions are needed.

ERROR (get_SCKPTS_QE): Problems opening XML data-file!
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WARNING: there are pending errors

PENDING ERROR (ierr=1)

ERROR IN: iotk_open_read (iotk_files.f90:611)

CVS Revision: 1.20

unit

file=../step_3_get_SC_wavefunctions_to_be_used_for_unfolding/graphene_rectangular_SC.save/data-file.xml
binary=F
iostat=29

PENDING ERROR (ierr=2)

ERROR IN: iotk_open_read (iotk_files.f90:611)

CVS Revision: 1.20

unit

file=../step_3_get_SC_wavefunctions_to_be_used_for_unfolding/graphene_rectangular_SC.save/data-file.xml
binary=F
iostat=29

PENDING ERROR (ierr=3)

ERROR IN: iotk_getline (iotk_scan.f90:947)

CVS Revision: 1.23

iostat=29

ERROR IN: iotk_scan_tag (iotk_scan.f90:593)

CVS Revision: 1.23

ERROR IN: iotk_scan (iotk_scan.f90:821)

CVS Revision: 1.23

ERROR IN: iotk_scan_begin (iotk_scan.f90:98)

CVS Revision: 1.23

FROM IOTK LIBRARY, VERSION 1.2.0

UNRECOVERABLE ERROR (ierr=4)

ERROR IN: iotk_getline (iotk_scan.f90:947)

CVS Revision: 1.23

iostat=29

ERROR IN: iotk_scan_tag (iotk_scan.f90:593)

CVS Revision: 1.23

ERROR IN: iotk_scan (iotk_scan.f90:821)

CVS Revision: 1.23

ERROR IN: iotk_scan_begin (iotk_scan.f90:98)

CVS Revision: 1.23

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Could you please give me some kind suggestions?
Thanks a lot!

Best wishes,
Zhibin

[stepan-tsirkin]

Dear @jaki83 , @zhibingao

The support of newer versions of QE is resotored inthe python package "banduppy" . Please try it and report any problems on the corresponding repository: https://github.com/band-unfolding/banduppy